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MFCD18837597 molecular structure
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methyl 2-chloro-6H-thieno[2,3-b]pyrrole-5-carboxylate

ChemBase ID: 280079
Molecular Formular: C8H6ClNO2S
Molecular Mass: 215.65674
Monoisotopic Mass: 214.98077712
SMILES and InChIs

SMILES:
c12c(cc([nH]1)C(=O)OC)cc(s2)Cl
Canonical SMILES:
COC(=O)c1cc2c([nH]1)sc(c2)Cl
InChI:
InChI=1S/C8H6ClNO2S/c1-12-8(11)5-2-4-3-6(9)13-7(4)10-5/h2-3,10H,1H3
InChIKey:
PUVPNBQYYYYQCY-UHFFFAOYSA-N

Cite this record

CBID:280079 http://www.chembase.cn/molecule-280079.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-chloro-6H-thieno[2,3-b]pyrrole-5-carboxylate
IUPAC Traditional name
methyl 2-chloro-6H-thieno[2,3-b]pyrrole-5-carboxylate
Synonyms
methyl 2-chloro-6H-thieno[2,3-b]pyrrole-5-carboxylate
MDL Number
MFCD18837597
PubChem SID
180665610
PubChem CID
11715485

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-87145 external link Add to cart Please log in.
Data Source Data ID
PubChem 11715485 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.235034  H Acceptors
H Donor LogD (pH = 5.5) 2.9005713 
LogD (pH = 7.4) 2.849721  Log P 2.901272 
Molar Refractivity 49.0423 cm3 Polarizability 19.954964 Å3
Polar Surface Area 42.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.963 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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